GENERAL INFO

Title: 000067039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1259.83743994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5761 -1.7331 -0.4158 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1244 -131.3962 -150.3320 -8.8390 -3.5406 -1.2153

JOB |

Energies

Energy Value Units
SCF Done: -1259.83736323 Eh
Zero-point correction 0.332364 Eh
Thermal correction to Energy 0.357521 Eh
Thermal correction to Enthalpy 0.358465 Eh
Thermal correction to Gibbs Free Energy 0.273841 Eh
Sum of electronic and zero-point Energies -1259.504999 Eh
Sum of electronic and thermal Energies -1259.479843 Eh
Sum of electronic and thermal Enthalpies -1259.478898 Eh
Sum of electronic and thermal Free Energies -1259.563523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4941 -1.6893 -0.8583 3.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9723 -131.3632 -150.4597 -7.2798 -3.7960 2.1613

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